4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 572509
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ccncc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H23N7O/c28-20(16-4-9-21-10-5-16)25-12-6-15(7-13-25)19-24-23-18(27(19)17-2-3-17)14-26-11-1-8-22-26/h1,4-5,8-11,15,17H,2-3,6-7,12-14H2
• InChIKey: HCQRROAYSQFHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 4-({4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 摩尔折射率: 117.1317 cm^3
• 极化性: 39.176353 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27900746
• LogD (pH = 7.4): 0.28211156
• Log P: 0.28215125

Provided by Chembridge

• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.54